2-(pyridin-2-ylmethyl)-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 317274
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C20H26N6O2/c1-16(26-15-21-14-23-26)19(28)24-10-7-20(8-11-24)6-5-18(27)25(13-20)12-17-4-2-3-9-22-17/h2-4,9,14-16H,5-8,10-13H2,1H3
• InChIKey: CFMUNCXNMGDLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-9-[2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-2-ylmethyl)-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14331868
• LogD (pH = 7.4): -0.12567073
• Log P: -0.12544078
• Molar Refractivity: 115.4252 cm^3
• Polarizability: 39.877434 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.51
• LOG S: -1.56
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4